WebMO Job Summary
324267: 2-Bromopropane, NMR - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
3
H
7
Br
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2690.25285995 Hartree
Dipole Moment
2.3169 Debye
Server
batch (332021)
CPU time
13.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.9603285
0.26552797736
b
2.8469747
0.09496485399
c
2.2461356
0.07492301891
Partial Charges
Atom
Symbol
Charge
1
C
-0.111905
2
C
-0.434887
3
H
0.169515
4
H
0.165873
5
H
0.150548
6
C
-0.434887
7
H
0.169515
8
H
0.150548
9
H
0.165873
10
H
0.180923
11
Br
-0.171116
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
57.8513
59.2128
2
C*
28.1540
38.6165
3
H*
1.7339
8.4874
4
H*
1.5718
6.4005
5
H*
1.2905
10.2112
6
C*
28.1540
38.6165
7
H*
1.7339
8.4874
8
H*
1.2905
10.2112
9
H*
1.5718
6.4005
10
H*
4.3139
8.5348
11
Br
2193.7427
1243.5547
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE.